CID 454736

(3s,4as,8as)-n-(tert-butyl)decahydroisoquinoline-3-carboxamide

Structural Information

Molecular Formula
C14H26N2O
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
InChI
InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1
InChIKey
UPZBXVBPICTBDP-TUAOUCFPSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

307
Patents

238.20451 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.21179 159.8
[M+Na]+ 261.19373 161.5
[M-H]- 237.19723 159.5
[M+NH4]+ 256.23833 175.9
[M+K]+ 277.16767 158.5
[M+H-H2O]+ 221.20177 153.3
[M+HCOO]- 283.20271 171.3
[M+CH3COO]- 297.21836 192.9
[M+Na-2H]- 259.17918 162.4
[M]+ 238.20396 150.8
[M]- 238.20506 150.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe